CID 480523

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-((1s,2r)-3-{(2h-benzo[d]1,3-dioxolan-5-ylsulfonyl) [2,2-dimethyl-4-(pyrrolidinylcarbonylamino)butyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C35H48N4O10S
SMILES
CC(C)(CCNC(=O)N1CCCC1)CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C35H48N4O10S/c1-35(2,13-14-36-33(41)38-15-6-7-16-38)22-39(50(43,44)25-10-11-29-30(19-25)48-23-47-29)20-28(40)27(18-24-8-4-3-5-9-24)37-34(42)49-31-21-46-32-26(31)12-17-45-32/h3-5,8-11,19,26-28,31-32,40H,6-7,12-18,20-23H2,1-2H3,(H,36,41)(H,37,42)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
WXTJJKZFNFLAOZ-OLNQLETPSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-(pyrrolidine-1-carbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.30914 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.31642 261.6
[M+Na]+ 739.29836 264.5
[M-H]- 715.30186 264.4
[M+NH4]+ 734.34296 265.3
[M+K]+ 755.27230 275.3
[M+H-H2O]+ 699.30640 249.1
[M+HCOO]- 761.30734 266.0
[M+CH3COO]- 775.32299 278.5
[M+Na-2H]- 737.28381 272.9
[M]+ 716.30859 285.0
[M]- 716.30969 285.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.